(2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate

C13H27NO4S — CID 176618001

IUPAC(2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate
SMILESCC(C)SC(C)(C)COC(=O)CN(CCO)CCO
InChIInChI=1S/C13H27NO4S/c1-11(2)19-13(3,4)10-18-12(17)9-14(5-7-15)6-8-16/h11,15-16H,5-10H2,1-4H3
InChIKeyVBNDOMPNWIPCCY-UHFFFAOYSA-N
MW293.43 g/mol
LogP0.74
Rot. Bonds10

About (2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate

(2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate (PubChem CID 176618001) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is (2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate.

Molecular Properties

Compound Name(2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate
PubChem CID176618001
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Name(2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate
SMILESCC(C)SC(C)(C)COC(=O)CN(CCO)CCO
InChIInChI=1S/C13H27NO4S/c1-11(2)19-13(3,4)10-18-12(17)9-14(5-7-15)6-8-16/h11,15-16H,5-10H2,1-4H3
InChIKeyVBNDOMPNWIPCCY-UHFFFAOYSA-N
XLogP0.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate?
The IUPAC name of (2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate (CID 176618001) is (2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate.
What is the SMILES notation for (2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate?
The canonical SMILES for (2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate is CC(C)SC(C)(C)COC(=O)CN(CCO)CCO.
What is the InChIKey of (2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate?
The InChIKey is VBNDOMPNWIPCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S/c1-11(2)19-13(3,4)10-18-12(17)9-14(5-7-15)6-8-16/h11,15-16H,5-10H2,1-4H3.
What are the key properties of (2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate?
(2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate has a molecular weight of 293.43 g/mol, XLogP of 0.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-propan-2-ylsulfanylpropyl) 2-[bis(2-hydroxyethyl)amino]acetate is sourced from PubChem (CID 176618001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).